Standout Papers
Citation Impact
Citing Papers
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Phosphoramidites: Privileged Ligands in Asymmetric Catalysis
2010 StandoutNobel
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Stereochemical Communication within a Chiral Ion Pair Catalyst
2015 StandoutNobel
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
2003 Standout
Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor–acceptor interactions
1994
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Diels−Alder Reaction of Phosphaethene with 1,3-Dienes: An ab Initio Study
2002
Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca
1997
Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases
2000 StandoutNobel
Gaussian-4 theory
2007 Standout
The propensity for covalent organic frameworks to template polymer entanglement
2024 StandoutScienceNobel
Generation and Reactions of Organic Radical Cations in Zeolites
2002
Quantum Mechanical Methods and the Interpretation and Prediction of Pericyclic Reaction Mechanisms
1997
Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
2003 Standout
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
(N,N-Dimethylaminoxy)trifluorosilane: Strong, Dipole Moment Driven Changes in the Molecular Geometry Studied by Experiment and Theory in Solid, Gas, and Solution Phases
2000
Femtosecond Dynamics of Transition States and the Concept of Concertedness: Nitrogen Extrusion of Azomethane Reactions
1998 StandoutNobel
Halogen Bonds between 2,2,6,6-Tetramethylpiperidine-N-oxyl Radical and CxHyFzI Species: DFT Calculations of Physicochemical Properties and Comparison with Hydrogen Bonded Adducts
2007
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
1998 StandoutNobel
Theoretical analysis of electronic delocalization
1998
The effect of electron correlation on the shell structure of atoms
1994
Hydrogen Storage in Metal–Organic Frameworks
2011 Standout
Gaussian-2 (G2) theory: Reduced basis set requirements
1996
Why Urea Eliminates Ammonia Rather than Hydrolyzes in Aqueous Solution
2007
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
2004 Standout
Theoretical study of the organosulfur systems CSHn (n=0–4) and CSHn+ (n=0–5): Dissociation energies, ionization energies, and enthalpies of formationa)
1992 StandoutNobel
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
General atomic and molecular electronic structure system
1993 Standout
Conceptual Density Functional Theory
2003 Standout
Nobel Lecture: Quantum chemical models
1999 Nobel
Construction of Robust Open Metal−Organic Frameworks with Chiral Channels and Permanent Porosity
2007
Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels−Alder Reaction of Butadiene and Ethylene
1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Investigation of the NMR Spin−Spin Coupling Constants across the Hydrogen Bonds in Ubiquitin: The Nature of the Hydrogen Bond as Reflected by the Coupling Mechanism
2004
Diffusion and Overhauser NMR Studies on Dicationic Palladium Complexes of BINAP
2006
Ground- and Excited-State Reactions of Norbornene and Isomers: A CASSCF Study and Comparison with Femtosecond Experiments
1999 StandoutNobel
Theoretical study of the silicon–oxygen hydrides SiOHn (n=0–4) and SiOH+n (n=0–5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities
1993 StandoutNobel
Crystalline Polyphenylene Covalent Organic Frameworks
2023 StandoutNobel
Femtosecond β-cleavage dynamics: Observation of the diradical intermediate in the nonconcerted reactions of cyclic ethers
1998 StandoutNobel
The MP2 limit correction applied to coupled cluster calculations of the electronic dissociation energies of the hydrogen fluoride and water dimers
1999
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
[Me3SiN(PPh3)·ICN]: A New Labile Donor−Acceptor Complex
2001
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation
2013
Mechanism for the Cyclotrimerization of Alkynes and Related Reactions Catalyzed by CpRuCl
2003
The correlation consistent composite approach (ccCA ): An alternative to the Gaussian-n methods
2006
Energies of C2H5O and C2H5O+ isomers
1995 StandoutNobel
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
1996 Standout
Unusual halogen-bonded complex FBrδ+⋯Brδ+F and hydrogen-bonded complex FBrδ+⋯Hδ+F formed by interactions between two positively charged atoms of different polar molecules
2007
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
1998 StandoutNobel
Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination
2008 StandoutNobel
The accurate determination of enthalpies of formation
1993 StandoutNobel
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
2000 Nobel
Entanglement of Square Nets in Covalent Organic Frameworks
2022 StandoutNobel
The Halogen Bond
2016 Standout
Intramolecular interactions between sulfur atoms in cyclotetrathioether radical cations
1994
Extension of Gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga–Kr
2001 Nobel
17O NMR Chemical Shifts of Polyoxides in Gas Phase and in Solution
2003
Ab Initio Studies of [1,5]-H Shifts: Pentadiene and Beyond
2000
Solving the COF trilemma: towards crystalline, stable and functional covalent organic frameworks
2020
Gaussian-2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second-order Mo/ller–Plesset zero-point energies
1995 StandoutNobel
Density Functional Partitions
1996 StandoutNobel
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Ruthenium-Catalyzed Cycloaddition of Alkynes and Organic Azides
2005 StandoutNobel
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Engineering Metal Organic Frameworks for Heterogeneous Catalysis
2010 Standout
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
1997 StandoutNobel
Origin of Enantioselectivity in Asymmetric Hydrovinylations Catalyzed by Phosphoramidite Nickel Catalysts: An Experimentally Supported Density Functional Study
2004
Revealing Noncovalent Interactions
2010 Standout
Hypercrosslinked Polymer Gels as a Synthetic Hybridization Platform for Designing Versatile Molecular Separators
2022 StandoutNobel
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
1988 Standout
Electron correlation effects on Fukui functions
1996
From molecules to solids with the DMol3 approach
2000 Standout
Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds
1996 StandoutNobel
Theoretical investigation of the potential energy surface for the NH2+NO reaction via density functional theory and ab initio molecular electronic structure theory
1997
Gaussian-2 theory using reduced Mo/ller–Plesset orders
1993 StandoutNobel
Hybrid functionals based on a screened Coulomb potential
2003 Standout
Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets
2001 Nobel
Double‐Layer Polymer Electrolyte for High‐Voltage All‐Solid‐State Rechargeable Batteries
2018 StandoutNobel
Works of John E. Carpenter being referenced
Validity of additivity approximations used in GAUSSIAN-2 theory
1992 StandoutNobel
Syn and anti bent hydrazine radical cations. Effect of .sigma.,.pi. mixing on spectral properties
1985
Heterogeneous Interactions Promote Crystallization and Spontaneous Resolution of Chiral Molecules
2020
Density functional studies of representative pericyclic reactions
1994
Some remarks on nonorthogonal orbitals in quantum chemistry
1988
Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure
1988 Standout
Effect of electron correlation on atomic electron populations
1989